REMARK  Name = BDB050189
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.182   3.452  -1.074  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -2.232   2.259  -1.366  0.00  0.00    +0.251 C 
ATOM      3  N   LIG    1       -1.192   1.645  -2.045  0.00  0.00    -0.310 N 
ATOM      4  H   LIG    1       -1.116   0.642  -1.948  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -3.344   1.379  -1.026  0.00  0.00    +0.076 A 
ATOM      6  S   LIG    1       -4.537   1.937   0.082  0.00  0.00    -0.082 S 
ATOM      7  C   LIG    1       -5.416   0.488  -0.015  0.00  0.00    +0.044 A 
ATOM      8  C   LIG    1       -4.827  -0.406  -0.879  0.00  0.00    +0.058 A 
ATOM      9  N   LIG    1       -5.399  -1.644  -1.097  0.00  0.00    -0.321 N 
ATOM     10  H   LIG    1       -4.971  -2.302  -1.734  0.00  0.00    +0.169 HD
ATOM     11  C   LIG    1       -6.566  -2.042  -0.471  0.00  0.00    +0.257 A 
ATOM     12  C   LIG    1       -7.222  -1.083   0.474  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1       -8.405  -1.459   1.122  0.00  0.00    +0.014 A 
ATOM     14  C   LIG    1       -9.024  -0.574   2.004  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -8.465   0.682   2.239  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -7.284   1.063   1.595  0.00  0.00    +0.010 A 
ATOM     17  O   LIG    1       -7.048  -3.150  -0.687  0.00  0.00    -0.267 OA
ATOM     18  C   LIG    1       -6.650   0.185   0.707  0.00  0.00    +0.003 A 
ATOM     19  C   LIG    1       -3.639   0.098  -1.468  0.00  0.00    +0.047 A 
ENDBRANCH   2   5
BRANCH   3  20
ATOM     20  C   LIG    1        0.080   2.326  -2.220  0.00  0.00    +0.120 C 
BRANCH  20  21
ATOM     21  C   LIG    1        0.987   2.136  -0.989  0.00  0.00    +0.103 C 
BRANCH  21  22
ATOM     22  N   LIG    1        1.197   0.711  -0.639  0.00  0.00    -0.301 NA
ATOM     23  C   LIG    1        1.953  -0.001  -1.684  0.00  0.00    +0.085 C 
ATOM     24  C   LIG    1        2.608  -1.279  -1.160  0.00  0.00    +0.019 C 
ATOM     25  C   LIG    1        3.643  -0.980  -0.058  0.00  0.00    -0.004 C 
ATOM     26  C   LIG    1        3.300   0.331   0.676  0.00  0.00    +0.019 C 
ATOM     27  C   LIG    1        1.792   0.572   0.702  0.00  0.00    +0.085 C 
BRANCH  25  28
ATOM     28  C   LIG    1        5.073  -0.950  -0.636  0.00  0.00    +0.038 C 
BRANCH  28  29
ATOM     29  C   LIG    1        6.149  -0.836   0.418  0.00  0.00    -0.047 A 
ATOM     30  C   LIG    1        6.850   0.364   0.595  0.00  0.00    +0.003 A 
ATOM     31  C   LIG    1        7.838   0.468   1.576  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        8.135  -0.625   2.387  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        7.445  -1.824   2.219  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        6.457  -1.930   1.239  0.00  0.00    +0.003 A 
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 6